UNII:0SL9QL3RWN C11H22O2 structure

C11H22O2 structure
Molecular Formula C11H22O2
Average mass 186.291 Da
Density 0.9±0.1 g/cm3
Boiling Point 203.9±8.0 °C at 760 mmHg
Flash Point 78.9±5.4 °C
Molar Refractivity 54.7±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 214.3±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 203.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 78.9±5.4 °C
Index of Refraction: 1.424
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 567.63
ACD/KOC (pH 5.5): 3258.09
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 567.63
ACD/KOC (pH 7.4): 3258.09
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 214.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 206.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.258 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.51
log Kow used: 4.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.269 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.69E-003 atm-m3/mole
Group Method: 4.55E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.359E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (KowWin est)
Log Kaw used: -1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9415
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2260 (weeks )
Biowin4 (Primary Survey Model) : 4.0770 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5996
Biowin6 (MITI Non-Linear Model): 0.7667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1442
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 31.6 Pa (0.237 mm Hg)
Log Koa (Koawin est ): 5.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-008 
Octanol/air (Koa) model: 5.02E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-006 
Mackay model : 7.59E-006 
Octanol/air (Koa) model: 4.02E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8067 E-12 cm3/molecule-sec
Half-Life = 1.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.088 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 367.1
Log Koc: 2.565 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.232E-003 L/mol-sec
Kb Half-Life at pH 8: 17.828 years 
Kb Half-Life at pH 7: 178.276 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.499 (BCF = 315.7)
log Kow used: 4.15 (estimated)
Volatilization from Water:
Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.568 hours
Half-Life from Model Lake : 131.6 hours (5.482 days)
Removal In Wastewater Treatment:
Total removal: 73.39 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 28.07 percent
Total to Air: 45.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.64 26.2 1000 
Water 16 360 1000 
Soil 77.5 720 1000 
Sediment 2.83 3.24e+003 0 
Persistence Time: 392 hr

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